Phenothrin_RR_CONF366_water

Title:	Phenothrin_RR_CONF366_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417208
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF366_water
O	0.330998	-2.869385	0.224336
O	0.618830	-2.724702	-1.982744
O	2.165093	1.748223	1.403661
C	-2.662147	-2.650695	-0.211382
C	-2.112420	-1.263578	-0.076520
C	-1.511661	-2.225035	-1.101434
C	-3.971933	-2.870431	-0.933222
C	-2.473749	-3.616897	0.934397
C	-2.814638	-0.056769	-0.546766
C	-0.102069	-2.637033	-1.011750
C	-2.852818	1.128749	0.072811
C	-3.634335	2.268944	-0.506962
C	-2.180303	1.436304	1.376978
C	1.740754	-3.012216	0.418836
C	2.441104	-1.697248	0.228982
C	1.968925	-0.563890	0.887604
C	3.548398	-1.593432	-0.602087
C	2.612362	0.646663	0.707649
C	4.189703	-0.372522	-0.766862
C	3.721588	0.759225	-0.118424
C	1.360721	2.653506	0.767061
C	0.805248	2.440575	-0.488601
C	1.101075	3.829337	1.463867
C	-0.010891	3.420730	-1.041555
C	0.283077	4.793779	0.898796
C	-0.277338	4.597403	-0.357880
H	-1.499789	-1.128089	0.807632
H	-1.796394	-2.031910	-2.129778
H	-4.048746	-3.907476	-1.265113
H	-4.087265	-2.237396	-1.811700
H	-4.813758	-2.674698	-0.266540
H	-2.300137	-4.632058	0.572567
H	-3.384683	-3.637759	1.535581
H	-1.658178	-3.348107	1.600292
H	-3.354111	-0.151981	-1.484465
H	-4.134770	1.997443	-1.436087
H	-2.985608	3.125807	-0.707287
H	-4.394458	2.618074	0.197023
H	-1.675530	2.403598	1.332378
H	-1.446295	0.692518	1.681336
H	-2.920744	1.513363	2.177900
H	2.154257	-3.780715	-0.235783
H	1.840199	-3.360604	1.446204
H	1.106528	-0.617746	1.542382
H	3.912225	-2.469737	-1.123822
H	5.053436	-0.299584	-1.414045
H	4.212126	1.715669	-0.246797
H	0.991161	1.528348	-1.039954
H	1.539672	3.983055	2.441861
H	-0.443801	3.251974	-2.019022
H	0.086882	5.707009	1.445309
H	-0.913290	5.353726	-0.797590

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.430260
O1	C10	1.330204
O2	C10	1.212522
O3	C21	1.368142
O3	C18	1.377649
C4	C5	1.498159
C4	C8	1.510579
C4	C7	1.511581
C4	C6	1.515585
C5	H27	1.084158
C5	C6	1.528319
C5	C9	1.473306
C6	H28	1.084371
C6	C10	1.471304
C7	H31	1.091534
C7	H29	1.091565
C7	H30	1.088925
C8	H33	1.091631
C8	H32	1.091611
C8	H34	1.086656
C9	H35	1.085991
C9	C11	1.338203
C11	C13	1.499239
C11	C12	1.498983
C12	H37	1.093248
C12	H36	1.089689
C12	H38	1.093286
C13	H39	1.091990
C13	H40	1.088402
C13	H41	1.093466
C14	H43	1.089380
C14	C15	1.501891
C14	H42	1.090918
C15	C16	1.393283
C15	C17	1.388364
C16	H44	1.084142
C16	C18	1.382691
C17	C19	1.388900
C17	H45	1.082815
C18	C20	1.387606
C19	H46	1.081758
C19	C20	1.385805
C20	H47	1.082540
C21	C23	1.391234
C21	C22	1.389452
C22	C24	1.390160
C22	H48	1.081994
C23	H49	1.082806
C23	C25	1.385126
C24	C26	1.386710
C24	H50	1.082281
C25	C26	1.389915
C25	H51	1.082201
C26	H52	1.081575

Solvation input


CPCM Dielectric	-0.03185555Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85466255	Eh
Nuclear Repulsion	2355.69787075	Eh
Electronic Energy	-3473.55253330	Eh
One Electron Energy	-6200.97973669	Eh
Two Electron Energy	2727.42720339	Eh
Potential Energy	-2230.66390862	Eh
Kinetic Energy	1112.80924607	Eh
Virial Ratio	2.00453395
Dispersion correction	-0.029261805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.39610	23.70273	-0.69337
y	-0.63810	0.69862	0.06052
z	1.09238	-0.28245	0.80994
μ [Debye]			2.71440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85466255	Eh
Final Single Point Energy	-1117.88392436
CPCM Dielectric	-0.03185555	Eh
Nuclear Repulsion	2355.69787075	Eh
Dispersion correction	-0.029261805	Eh

Report data

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